(3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C18H33N3O — CID 124858819

IUPAC(3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCCC[C@@H]1CCC[C@@H]1NC(=O)N1C[C@@H]2CCCN2C[C@H]1C
InChIInChI=1S/C18H33N3O/c1-3-4-7-15-8-5-10-17(15)19-18(22)21-13-16-9-6-11-20(16)12-14(21)2/h14-17H,3-13H2,1-2H3,(H,19,22)/t14-,15-,16+,17+/m1/s1
InChIKeySCXSFUMYDBEPIL-NCOADZHNSA-N
MW307.48 g/mol
LogP3.22
Rot. Bonds4

About (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 124858819) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID124858819
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name(3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCCC[C@@H]1CCC[C@@H]1NC(=O)N1C[C@@H]2CCCN2C[C@H]1C
InChIInChI=1S/C18H33N3O/c1-3-4-7-15-8-5-10-17(15)19-18(22)21-13-16-9-6-11-20(16)12-14(21)2/h14-17H,3-13H2,1-2H3,(H,19,22)/t14-,15-,16+,17+/m1/s1
InChIKeySCXSFUMYDBEPIL-NCOADZHNSA-N
XLogP3.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 78959510
(2-butylcyclopentyl)carbamic acid
CID 142463044
2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid
CID 79943120
N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
CID 115633568
1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115451775
(2R)-4-hydroxy-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 107828367
(3R,8aR)-3-methyl-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 124858447
(3R,8aS)-3-methyl-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 124858449
(2S)-4-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]pentanoic acid
CID 79931499
ethyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 78992352
3-[(1R,2S)-2-butylcyclopentyl]-1-ethyl-1-methylurea
CID 95338254
N-[(1S,2S)-2-butylcyclopentyl]-3-methylbut-2-enamide
CID 95244402

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 124858819) is (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CCCC[C@@H]1CCC[C@@H]1NC(=O)N1C[C@@H]2CCCN2C[C@H]1C.
What is the InChIKey of (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is SCXSFUMYDBEPIL-NCOADZHNSA-N. The full InChI is InChI=1S/C18H33N3O/c1-3-4-7-15-8-5-10-17(15)19-18(22)21-13-16-9-6-11-20(16)12-14(21)2/h14-17H,3-13H2,1-2H3,(H,19,22)/t14-,15-,16+,17+/m1/s1.
What are the key properties of (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 307.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-N-[(1S,2R)-2-butylcyclopentyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 124858819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).